GENERAL INFO

Title: bromoxynil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292287
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H3Br2NO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -5546.92652628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9604 -4.3766 -0.0002 4.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7104 -116.1013 -89.8265 -4.0179 -0.0004 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -5546.92652628 Eh
Zero-point correction 0.082274 Eh
Thermal correction to Energy 0.092533 Eh
Thermal correction to Enthalpy 0.093477 Eh
Thermal correction to Gibbs Free Energy 0.044120 Eh
Sum of electronic and zero-point Energies -5546.844253 Eh
Sum of electronic and thermal Energies -5546.833994 Eh
Sum of electronic and thermal Enthalpies -5546.833050 Eh
Sum of electronic and thermal Free Energies -5546.882406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9604 -4.3766 -0.0002 4.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7104 -116.1013 -89.8265 -4.0179 -0.0004 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -5546.92652628 Eh

Energy Value Units
HF -5546.9265263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9604 -4.3766 -0.0002 4.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7104 -116.1013 -89.8265 -4.0179 -0.0004 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -5546.92652628 Eh

Energy Value Units
HF -5546.9265263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9604 -4.3766 -0.0002 4.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7104 -116.1013 -89.8265 -4.0179 -0.0004 0.0012

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -5546.96174840 Eh

Energy Value Units
HF -5546.9617484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9096 -4.4700 -0.0002 4.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8251 -116.1262 -89.3839 -3.7806 -0.0004 0.0012

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